1-(4-chlorophenyl)-6-methyl-N-(3-pyrrolidin-1-ylpropoxy)hepta-1,3-dien-3-amine

C21H31ClN2O — CID 57018728

IUPAC1-(4-chlorophenyl)-6-methyl-N-(3-pyrrolidin-1-ylpropoxy)hepta-1,3-dien-3-amine
SMILESCC(C)CC=C(C=Cc1ccc(Cl)cc1)NOCCCN1CCCC1
InChIInChI=1S/C21H31ClN2O/c1-18(2)6-12-21(13-9-19-7-10-20(22)11-8-19)23-25-17-5-16-24-14-3-4-15-24/h7-13,18,23H,3-6,14-17H2,1-2H3
InChIKeyJJDNWJNEYBZGJA-UHFFFAOYSA-N
MW362.95 g/mol
LogP5.29
Rot. Bonds10

About 1-(4-chlorophenyl)-6-methyl-N-(3-pyrrolidin-1-ylpropoxy)hepta-1,3-dien-3-amine

1-(4-chlorophenyl)-6-methyl-N-(3-pyrrolidin-1-ylpropoxy)hepta-1,3-dien-3-amine (PubChem CID 57018728) has the molecular formula C21H31ClN2O and a molecular weight of 362.95 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6-methyl-N-(3-pyrrolidin-1-ylpropoxy)hepta-1,3-dien-3-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6-methyl-N-(3-pyrrolidin-1-ylpropoxy)hepta-1,3-dien-3-amine
PubChem CID57018728
Molecular FormulaC21H31ClN2O
Molecular Weight362.95 g/mol
Exact Mass362.21
IUPAC Name1-(4-chlorophenyl)-6-methyl-N-(3-pyrrolidin-1-ylpropoxy)hepta-1,3-dien-3-amine
SMILESCC(C)CC=C(C=Cc1ccc(Cl)cc1)NOCCCN1CCCC1
InChIInChI=1S/C21H31ClN2O/c1-18(2)6-12-21(13-9-19-7-10-20(22)11-8-19)23-25-17-5-16-24-14-3-4-15-24/h7-13,18,23H,3-6,14-17H2,1-2H3
InChIKeyJJDNWJNEYBZGJA-UHFFFAOYSA-N
XLogP5.29
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.95
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-(4-chlorophenyl)-6-methyl-N-(3-pyrrolidin-1-ylpropoxy)hepta-1,3-dien-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E,E)-1-(4-chlorophenyl)-6-methyl-N-(3-pyrrolidin-1-ylpropoxy)hept-1-en-3-imine
CID 9841931
6-[(4-chlorophenyl)methylidene]-N-[2-(propan-2-ylamino)ethoxy]cyclohexen-1-amine
CID 56613448
6-[(4-chlorophenyl)methylidene]-N-[3-[di(propan-2-yl)amino]propoxy]cyclohexen-1-amine
CID 56620931
1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine
CID 56976968
6-[(4-chlorophenyl)methylidene]-N-[2-[di(propan-2-yl)amino]ethoxy]-2-methylcyclohexen-1-amine
CID 56982194
1-(4-chlorophenyl)-N-(2-pyrrolidin-1-ylethoxy)ethenamine
CID 57002362
1-(4-chlorophenyl)-N-[2-(dimethylamino)ethoxy]ethenamine
CID 57017294
1-(4-chlorophenyl)-N-[2-(diethylamino)ethoxy]penta-1,3-dien-3-amine
CID 57037626
1-(4-chlorophenyl)-N-[2-(dimethylamino)ethoxy]penta-1,3-dien-3-amine
CID 57038779
5-[1-(4-chlorophenyl)ethenyl]-N-[2-(diethylamino)ethoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine
CID 57061223
7-[(4-chlorophenyl)methylidene]-N-[2-(diethylamino)ethoxy]-2-propylcyclohepten-1-amine
CID 57063762
(2R)-1-[[1-(4-chlorophenyl)-6-methylhepta-1,3-dien-3-yl]amino]oxy-3-(dimethylamino)propan-2-ol
CID 57076175

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-6-methyl-N-(3-pyrrolidin-1-ylpropoxy)hepta-1,3-dien-3-amine?
The IUPAC name of 1-(4-chlorophenyl)-6-methyl-N-(3-pyrrolidin-1-ylpropoxy)hepta-1,3-dien-3-amine (CID 57018728) is 1-(4-chlorophenyl)-6-methyl-N-(3-pyrrolidin-1-ylpropoxy)hepta-1,3-dien-3-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-6-methyl-N-(3-pyrrolidin-1-ylpropoxy)hepta-1,3-dien-3-amine?
The canonical SMILES for 1-(4-chlorophenyl)-6-methyl-N-(3-pyrrolidin-1-ylpropoxy)hepta-1,3-dien-3-amine is CC(C)CC=C(C=Cc1ccc(Cl)cc1)NOCCCN1CCCC1.
What is the InChIKey of 1-(4-chlorophenyl)-6-methyl-N-(3-pyrrolidin-1-ylpropoxy)hepta-1,3-dien-3-amine?
The InChIKey is JJDNWJNEYBZGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN2O/c1-18(2)6-12-21(13-9-19-7-10-20(22)11-8-19)23-25-17-5-16-24-14-3-4-15-24/h7-13,18,23H,3-6,14-17H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-6-methyl-N-(3-pyrrolidin-1-ylpropoxy)hepta-1,3-dien-3-amine?
1-(4-chlorophenyl)-6-methyl-N-(3-pyrrolidin-1-ylpropoxy)hepta-1,3-dien-3-amine has a molecular weight of 362.95 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-6-methyl-N-(3-pyrrolidin-1-ylpropoxy)hepta-1,3-dien-3-amine is sourced from PubChem (CID 57018728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).